1-(2-methyl-5-nitrophenyl)-3-propylthiourea

C11H15N3O2S — CID 8620233

IUPAC1-(2-methyl-5-nitrophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H15N3O2S/c1-3-6-12-11(17)13-10-7-9(14(15)16)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,12,13,17)
InChIKeyNBZXHCBMTNLZLW-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.60
Rot. Bonds4

About 1-(2-methyl-5-nitrophenyl)-3-propylthiourea

1-(2-methyl-5-nitrophenyl)-3-propylthiourea (PubChem CID 8620233) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-propylthiourea
PubChem CID8620233
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H15N3O2S/c1-3-6-12-11(17)13-10-7-9(14(15)16)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,12,13,17)
InChIKeyNBZXHCBMTNLZLW-UHFFFAOYSA-N
XLogP2.60
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3283055
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-propylthiourea?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-propylthiourea (CID 8620233) is 1-(2-methyl-5-nitrophenyl)-3-propylthiourea.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-propylthiourea?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-propylthiourea is CCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-propylthiourea?
The InChIKey is NBZXHCBMTNLZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-6-12-11(17)13-10-7-9(14(15)16)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H2,12,13,17).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-propylthiourea?
1-(2-methyl-5-nitrophenyl)-3-propylthiourea has a molecular weight of 253.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-propylthiourea is sourced from PubChem (CID 8620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).